Den 2018-06-20 kl. 10:20, skrev Alex:
David,
I can think of many realistic cases when looking at the effects of
magnetic fields in MD would be of interest, just not in what Gromacs is
normally used for.
It's just a completely different animal in terms of what causes those
effects and Lorentz force applied to point charges would likely be a
very bad approximation. But in general, an implementation of
self-consistent MD+FDTD (i.e. MD + Maxwell's eqns) would be pretty amazing.
Feel free to open a redmine issue to discuss it there.
We have an implementation of electric fields that can be used as a template.
Alex
Magnetic fields are typically very weak such that they are negligable
in realistic cases. This is why nobody bothered to implement it.
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se
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